no code implementations • 23 Sep 2021 • Tim Hsu, Tuan Anh Pham, Nathan Keilbart, Stephen Weitzner, James Chapman, Penghao Xiao, S. Roger Qiu, Xiao Chen, Brandon C. Wood
In this work, we extend the recently proposed ALIGNN encoding, which incorporates bond angles, to also include dihedral angles (ALIGNN-d).